tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate

C17H30N2O3S — CID 18657907

IUPACtert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate
SMILESCCN1CCC([C@@H]2C[C@H](SC(C)=O)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N2O3S/c1-6-18-8-7-13(10-18)15-9-14(23-12(2)20)11-19(15)16(21)22-17(3,4)5/h13-15H,6-11H2,1-5H3/t13?,14-,15-/m0/s1
InChIKeyQOWYLZVCXQDVGR-FGRDXJNISA-N
MW342.51 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 18657907) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate
PubChem CID18657907
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Nametert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate
SMILESCCN1CCC([C@@H]2C[C@H](SC(C)=O)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N2O3S/c1-6-18-8-7-13(10-18)15-9-14(23-12(2)20)11-19(15)16(21)22-17(3,4)5/h13-15H,6-11H2,1-5H3/t13?,14-,15-/m0/s1
InChIKeyQOWYLZVCXQDVGR-FGRDXJNISA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-1-ethylpyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10787067
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10516543
tert-butyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10826265
tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 91546993
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethylazetidin-3-yl)pyrrolidine-1-carboxylate
CID 18657890
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328
1-O-tert-butyl 2-O-methyl (2R,4S)-4-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 11151273
tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate
CID 174560205
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 135394930
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate (CID 18657907) is tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate is CCN1CCC([C@@H]2C[C@H](SC(C)=O)CN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is QOWYLZVCXQDVGR-FGRDXJNISA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-6-18-8-7-13(10-18)15-9-14(23-12(2)20)11-19(15)16(21)22-17(3,4)5/h13-15H,6-11H2,1-5H3/t13?,14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 342.51 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 18657907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).